Anharmonic lattice dynamics and superionic transition in AgCrSe2

Ding, Jingxuan; Niedziela, Jennifer L.; Bansal, Dipanshu; Wang, Jiuling; He, Xing; May, Andrew F.; Ehlers, Georg; Abernathy, Douglas L.; Said, Ayman; Alatas, Ahmet; Ren, Yang; Arya, Gaurav; Delaire, Olivier

doi:10.1073/pnas.1913916117

Title: Anharmonic lattice dynamics and superionic transition in AgCrSe₂

Journal Article · 05 February 2020 · Proceedings of the National Academy of Sciences of the United States of America

DOI: https://doi.org/10.1073/pnas.1913916117 · OSTI ID:1598277

Ding, Jingxuan ^[1]; Niedziela, Jennifer L. ^[2]; Bansal, Dipanshu ^[3]; Wang, Jiuling ^[4]; He, Xing ^[4]; May, Andrew F. ^[2]; Ehlers, Georg ^[2]; Abernathy, Douglas L. ^[2]; Said, Ayman ^[3]; Alatas, Ahmet ^[3]; Ren, Yang ^[3]; Arya, Gaurav ^[4]; Delaire, Olivier ^[4]

Duke Univ., Durham, NC (United States); Duke University
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)
Duke Univ., Durham, NC (United States)

Intrinsically low lattice thermal conductivity ( $κ_{l a t}$ ) in superionic conductors is of great interest for energy conversion applications in thermoelectrics. Yet, the complex atomic dynamics leading to superionicity and ultralow thermal conductivity remain poorly understood. Here, we report a comprehensive study of the lattice dynamics and superionic diffusion in ${A g C r S e}_{2}$ from energy- and momentum-resolved neutron and X-ray scattering techniques, combined with first-principles calculations. Our results settle unresolved questions about the lattice dynamics and thermal conduction mechanism in ${A g C r S e}_{2}$ . We find that the heat-carrying long-wavelength transverse acoustic (TA) phonons coexist with the ultrafast diffusion of Ag ions in the superionic phase, while the short-wavelength nondispersive TA phonons break down. Strong scattering of phonon quasiparticles by anharmonicity and Ag disorder are the origin of intrinsically low $κ_{l a t}$ . The breakdown of short-wavelength TA phonons is directly related to the Ag diffusion, with the vibrational spectral weight associated to Ag oscillations evolving into stochastic decaying fluctuations. Furthermore, the origin of fast ionic diffusion is shown to arise from extended flat basins in the energy landscape and collective hopping behavior facilitated by strong repulsion between Ag ions. These findings offer fundamental insights into the complex atomic dynamics of superionic conductors.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Duke Univ., Durham, NC (United States); Argonne National Laboratory (ANL), Argonne, IL (United States); Univ. of California, Berkeley, CA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Contributing Organization:: Oak Ridge National Laboratory Spallation Neutron Source; National Energy Research Scientific Computing Center

Grant/Contract Number:: SC0019299; SC0016166; AC02-06CH11357; AC02-05CH11231

OSTI ID:: 1598277

Alternate ID(s):: OSTI ID: 1607011; OSTI ID: 1632173; OSTI ID: 1598367

Journal Information:: Proceedings of the National Academy of Sciences of the United States of America, Journal Name: Proceedings of the National Academy of Sciences of the United States of America Journal Issue: 8 Vol. 117; ISSN 0027-8424

Publisher:: National Academy of SciencesCopyright Statement

Country of Publication:: United States

Language:: English

References (56)

Dynamics of ions of the two-dimensional superionic conductor AgCr S 2 Brüesch, P.; Hibma, T.; Bührer, W. Physical Review B, Vol. 27, Issue 8 https://doi.org/10.1103/PhysRevB.27.5052	journal	April 1983
Six-reflection meV-monochromator for synchrotron radiation Toellner, T. S.; Alatas, A.; Said, A. H. Journal of Synchrotron Radiation, Vol. 18, Issue 4 https://doi.org/10.1107/S0909049511017535	journal	May 2011
Influence of lattice dynamics on lithium-ion conductivity: A first-principles study Sagotra, Arun K.; Chu, Dewei; Cazorla, Claudio Physical Review Materials, Vol. 3, Issue 3 https://doi.org/10.1103/PhysRevMaterials.3.035405	journal	March 2019
Breakdown of phonon glass paradigm in La- and Ce-filled Fe4Sb12 skutterudites Koza, Michael Marek; Johnson, Mark Robert; Viennois, Romain Nature Materials, Vol. 7, Issue 10 https://doi.org/10.1038/nmat2260	journal	August 2008
Observation of anomalously increasing phonon damping constant in the β phase of the fast-ionic conductor Ag 3 SI Wakamura, Kunio; Miura, Fumitsuka; Kojima, Akira Physical Review B, Vol. 41, Issue 5 https://doi.org/10.1103/PhysRevB.41.2758	journal	February 1990
Phonon spectra in superionic and normal states of the layered crystal AgCrSe2 Wakamura, K. Solid State Ionics, Vol. 40-41 https://doi.org/10.1016/0167-2738(90)90353-S	journal	August 1990
New developments in fabrication of high-energy-resolution analyzers for inelastic X-ray spectroscopy Said, Ayman H.; Sinn, Harald; Divan, Ralu Journal of Synchrotron Radiation, Vol. 18, Issue 3 https://doi.org/10.1107/S0909049511001828	journal	March 2011
Superionic Conduction in AgCrS[sub 2] and AgCrSe[sub 2] Murphy, D. W. Journal of The Electrochemical Society, Vol. 124, Issue 8 https://doi.org/10.1149/1.2133543	journal	January 1977
Direct atomic-scale observation of the Ag ⁺ diffusion structure in the quasi-2D “liquid-like” state of superionic thermoelectric AgCrSe ₂ Xie, Lin; Wu, Di; Yang, Hongliang Journal of Materials Chemistry C, Vol. 7, Issue 30 https://doi.org/10.1039/C9TC03235E	journal	January 2019
Localised Ag+ vibrations at the origin of ultralow thermal conductivity in layered thermoelectric AgCrSe2 Damay, F.; Petit, S.; Rols, S. Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep23415	journal	March 2016
Power Factor Enhancement by Modulation Doping in Bulk Nanocomposites Zebarjadi, Mona; Joshi, Giri; Zhu, Gaohua Nano Letters, Vol. 11, Issue 6 https://doi.org/10.1021/nl201206d	journal	June 2011
Design and operation of the wide angular-range chopper spectrometer ARCS at the Spallation Neutron Source Abernathy, D. L.; Stone, M. B.; Loguillo, M. J. Review of Scientific Instruments, Vol. 83, Issue 1 https://doi.org/10.1063/1.3680104	journal	January 2012
DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations Carreras, Abel; Togo, Atsushi; Tanaka, Isao arXiv https://doi.org/10.48550/arxiv.1708.03435	text	January 2017
CuCrSe2: a high performance phonon glass and electron crystal thermoelectric material Bhattacharya, Shovit; Basu, Ranita; Bhatt, Ranu Journal of Materials Chemistry A, Vol. 1, Issue 37 https://doi.org/10.1039/c3ta11903c	journal	January 2013
Origin of fast ion diffusion in super-ionic conductors He, Xingfeng; Zhu, Yizhou; Mo, Yifei Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15893	journal	June 2017
Neutron scattering study of short-range correlations and ionic diffusion in copper selenide Danilkin, S. A.; Avdeev, M.; Sakuma, T. Ionics, Vol. 17, Issue 1 https://doi.org/10.1007/s11581-010-0489-z	journal	November 2010
High-Energy Synchrotron X-Ray Diffraction and Its Application to In Situ Structural Phase-Transition Studies in Complex Sample Environments Ren, Yang JOM, Vol. 64, Issue 1 https://doi.org/10.1007/s11837-011-0218-8	journal	January 2012
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Structural features and ionic transport in two-dimensional MxYSe2 (M = Cu, Ag; Y = Cr, Nb) mixed conductors Yakshibayev, R. Solid State Ionics, Vol. 31, Issue 1 https://doi.org/10.1016/0167-2738(88)90278-0	journal	October 1988
Lattice dynamics of anharmonic solids from first principles Hellman, O.; Abrikosov, I. A.; Simak, S. I. Physical Review B, Vol. 84, Issue 18 https://doi.org/10.1103/PhysRevB.84.180301	journal	November 2011
Copper ion liquid-like thermoelectrics Liu, Huili; Shi, Xun; Xu, Fangfang Nature Materials, Vol. 11, Issue 5, p. 422-425 https://doi.org/10.1038/nmat3273	journal	March 2012
The new cold neutron chopper spectrometer at the Spallation Neutron Source: Design and performance Ehlers, G.; Podlesnyak, A. A.; Niedziela, J. L. Review of Scientific Instruments, Vol. 82, Issue 8 https://doi.org/10.1063/1.3626935	journal	August 2011
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
DynaPhoPy: A code for extracting phonon quasiparticles from molecular dynamics simulations Carreras, Abel; Togo, Atsushi; Tanaka, Isao Computer Physics Communications, Vol. 221 https://doi.org/10.1016/j.cpc.2017.08.017	journal	December 2017
Hopping Time Scales and the Phonon-Liquid Electron-Crystal Picture in Thermoelectric Copper Selenide Voneshen, D. J.; Walker, H. C.; Refson, K. Physical Review Letters, Vol. 118, Issue 14 https://doi.org/10.1103/PhysRevLett.118.145901	journal	April 2017
Selective breakdown of phonon quasiparticles across superionic transition in CuCrSe2 Niedziela, Jennifer L.; Bansal, Dipanshu; May, Andrew F. Nature Physics, Vol. 15, Issue 1 https://doi.org/10.1038/s41567-018-0298-2	journal	October 2018
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Order–disorder phenomena in layered CuCrSe2 crystals Gagor, A.; Gnida, D.; Pietraszko, A. Materials Chemistry and Physics, Vol. 146, Issue 3 https://doi.org/10.1016/j.matchemphys.2014.03.024	journal	August 2014
Potential for superionic conductors in thermoelectric applications Bailey, Trevor P.; Uher, Ctirad Current Opinion in Green and Sustainable Chemistry, Vol. 4 https://doi.org/10.1016/j.cogsc.2017.02.007	journal	April 2017
Glass-like phonon scattering from a spontaneous nanostructure in AgSbTe2 Ma, J.; Delaire, O.; May, A. F. arXiv https://doi.org/10.48550/arxiv.1401.2595	text	January 2014
Computational and Experimental Investigations of Na-Ion Conduction in Cubic Na ₃ PSe ₄ Bo, Shou-Hang; Wang, Yan; Kim, Jae Chul Chemistry of Materials, Vol. 28, Issue 1 https://doi.org/10.1021/acs.chemmater.5b04013	journal	December 2015
Superionic Diffusion through Frustrated Energy Landscape Di Stefano, Davide; Miglio, Anna; Robeyns, Koen Chem, Vol. 5, Issue 9 https://doi.org/10.1016/j.chempr.2019.07.001	journal	September 2019
Glass-like phonon scattering from a spontaneous nanostructure in AgSbTe2 Ma, J.; Delaire, O.; May, A. F. Nature Nanotechnology, Vol. 8, Issue 6 https://doi.org/10.1038/nnano.2013.95	journal	June 2013
Thermoelectric Transport in Cu ₇ PSe ₆ with High Copper Ionic Mobility Weldert, Kai S.; Zeier, Wolfgang G.; Day, Tristan W. Journal of the American Chemical Society, Vol. 136, Issue 34 https://doi.org/10.1021/ja5056092	journal	August 2014
Suppression of atom motion and metal deposition in mixed ionic electronic conductors Qiu, Pengfei; Agne, Matthias T.; Liu, Yongying Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-05248-8	journal	July 2018
Tuning mobility and stability of lithium ion conductors based on lattice dynamics Muy, Sokseiha; Bachman, John C.; Giordano, Livia Energy & Environmental Science, Vol. 11, Issue 4 https://doi.org/10.1039/C7EE03364H	journal	January 2018
A lithium superionic conductor Kamaya, Noriaki; Homma, Kenji; Yamakawa, Yuichiro Nature Materials, Vol. 10, Issue 9, p. 682-686 https://doi.org/10.1038/nmat3066	journal	July 2011
Part-crystalline part-liquid state and rattling-like thermal damping in materials with chemical-bond hierarchy Qiu, Wujie; Xi, Lili; Wei, Ping Proceedings of the National Academy of Sciences, Vol. 111, Issue 42 https://doi.org/10.1073/pnas.1410349111	journal	October 2014
Resonant bonding leads to low lattice thermal conductivity Lee, Sangyeop; Esfarjani, Keivan; Luo, Tengfei Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms4525	journal	April 2014
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
High-power all-solid-state batteries using sulfide superionic conductors Kato, Yuki; Hori, Satoshi; Saito, Toshiya Nature Energy, Vol. 1, Issue 4 https://doi.org/10.1038/nenergy.2016.30	journal	March 2016
Magnetic and transport properties, and electronic structure of the layered chalcogenide AgCrSe2 Gautam, Ujjal K.; Seshadri, Ram; Vasudevan, S. Solid State Communications, Vol. 122, Issue 11 https://doi.org/10.1016/S0038-1098(02)00226-0	journal	June 2002
First-principles calculations of the ferroelastic transition between rutile-type and CaCl 2 -type SiO 2 at high pressures Togo, Atsushi; Oba, Fumiyasu; Tanaka, Isao Physical Review B, Vol. 78, Issue 13 https://doi.org/10.1103/PhysRevB.78.134106	journal	October 2008
Crystal structures and magnetic structures of some metal(I) chromium(III) sulfides and selenides Engelsman, F. M. R.; Wiegers, G. A.; Jellinek, F. Journal of Solid State Chemistry, Vol. 6, Issue 4 https://doi.org/10.1016/S0022-4596(73)80018-0	journal	April 1973
Revisiting AgCrSe ₂ as a promising thermoelectric material Wu, Di; Huang, Sizhao; Feng, Dan Physical Chemistry Chemical Physics, Vol. 18, Issue 34 https://doi.org/10.1039/C6CP04791B	journal	January 2016
Suppression of thermal conductivity by rattling modes in thermoelectric sodium cobaltate Voneshen, D. J.; Refson, K.; Borissenko, E. Nature Materials, Vol. 12, Issue 11 https://doi.org/10.1038/nmat3739	journal	August 2013
Liquid-like thermal conduction in intercalated layered crystalline solids Li, B.; Wang, H.; Kawakita, Y. Nature Materials, Vol. 17, Issue 3 https://doi.org/10.1038/s41563-017-0004-2	journal	January 2018
Avoided crossing of rattler modes in thermoelectric materials Christensen, Mogens; Abrahamsen, Asger B.; Christensen, Niels B. Nature Materials, Vol. 7, Issue 10 https://doi.org/10.1038/nmat2273	journal	August 2008
Temperature-dependent effective third-order interatomic force constants from first principles Hellman, Olle; Abrikosov, I. A. Physical Review B, Vol. 88, Issue 14 https://doi.org/10.1103/PhysRevB.88.144301	journal	October 2013
High-performance bulk thermoelectrics with all-scale hierarchical architectures Biswas, Kanishka; He, Jiaqing; Blum, Ivan D. Nature, Vol. 489, Issue 7416, p. 414-418 https://doi.org/10.1038/nature11439	journal	September 2012
Order–Disorder Transition in AgCrSe ₂ : a New Route to Efficient Thermoelectrics Gascoin, Franck; Maignan, Antoine Chemistry of Materials, Vol. 23, Issue 10 https://doi.org/10.1021/cm200581k	journal	May 2011
High thermoelectric performance of (AgCrSe ₂ ) _0.5 (CuCrSe ₂ ) _0.5 nano-composites having all-scale natural hierarchical architectures Bhattacharya, Shovit; Bohra, Anil; Basu, Ranita J. Mater. Chem. A, Vol. 2, Issue 40 https://doi.org/10.1039/C4TA04056B	journal	January 2014
Superionic Phase Transition in Silver Chalcogenide Nanocrystals Realizing Optimized Thermoelectric Performance Xiao, Chong; Xu, Jie; Li, Kun Journal of the American Chemical Society, Vol. 134, Issue 9 https://doi.org/10.1021/ja2104476	journal	February 2012
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/PhysRevB.23.5048	journal	May 1981
Localized vibrational modes in metallic solids Keppens, V.; Mandrus, D.; Sales, B. C. Nature, Vol. 395, Issue 6705 https://doi.org/10.1038/27625	journal	October 1998

Similar Records

A unified understanding of minimum lattice thermal conductivity

Journal Article · 2023 · Proceedings of the National Academy of Sciences of the United States of America · OSTI ID:1985949

Xia, Yi; Gaines, II, Dale; He, Jiangang; +5 more

Rapid assessment of REBCO CC angular critical current density J _c (B, T = 4.2 K, θ) using torque magnetometry up to at least 30 tesla

Journal Article · 2022 · Superconductor Science and Technology · OSTI ID:1879565

Jaroszynski, J.; Constantinescu, A-M; Miller, G.; +4 more

Spin fluctuations in the 112-type iron-based superconductor Ca _0.82 La _0.18 Fe _0.96 Ni _0.04 As ₂

Journal Article · 2022 · Journal of Physics. Condensed Matter · OSTI ID:1890017

Xie, Tao; Liu, Chang; Kajimoto, Ryoichi; +3 more

Related Subjects

36 MATERIALS SCIENCE
Superionic conductor
Thermoelectrics
Thermal transport
Phonons
Diffusion
Anharmonic lattice dynamics

Title: Anharmonic lattice dynamics and superionic transition in AgCrSe2

Citation Formats

References (56)

Similar Records

Related Subjects

Title: Anharmonic lattice dynamics and superionic transition in AgCrSe₂